2-(pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxamide

• ChemBase ID: 96014
• Molecular Formular: C15H11F3N2O2
• Molecular Mass: 308.2552496
• Monoisotopic Mass: 308.07726226
• SMILES: O1C(C1c1ccc(cc1)C(F)(F)F)(c1ccccn1)C(=O)N
• Canonical SMILES: NC(=O)C1(OC1c1ccc(cc1)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C15H11F3N2O2/c16-15(17,18)10-6-4-9(5-7-10)12-14(22-12,13(19)21)11-3-1-2-8-20-11/h1-8,12H,(H2,19,21)
• InChIKey: JJCOKAXGWVWSDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxamide
• IUPAC Traditional name: 2-(pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxamide
• Synonyms: 2-(2-pyridyl)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxamide

Database IDs

• MDL Number: MFCD00099709
• PubChem SID: 162082663
• PubChem CID: 2780827

CALCULATED PROPERTIES

• Acid pKa: 13.399628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4642808
• LogD (pH = 7.4): 2.4666886
• Log P: 2.4667192
• Molar Refractivity: 71.0005 cm^3
• Polarizability: 26.870014 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true